Re: [Open Babel] InChI key support in OB?

[Chris M. <c.m...@ds...>]

Rajarshi Guha wrote:
> On Jan 22, 2008, at 8:21 PM, Rajarshi Guha wrote:
> 
>> On Jan 22, 2008, at 8:08 PM, Geoffrey Hutchison wrote:
>>
>>> On Jan 22, 2008, at 7:53 PM, Rajarshi Guha wrote:
>>>
>>>> Thanks. Also, is it the case that the sources in trunk require g++ 4
>>>> to compile? I have 3.4.6 but I get a lot of errors
>>> I'd be interested to know the errors. There are known problems with
>>> GCC 3.x because it does not have the std::tr1 headers (i.e.,
>>> shared_ptr).
>> Yes, that's what's happening
>>
>>> If you would be so kind, please file a bug report to remind me to
>>> enable a configure test for shared_ptr.
> 
> Is it possible to disable shared_ptr by hand? For this task I just  
> need SMILES to InChI key conversion - could I get by without the  
> reaction stuff?

Yes. I think the are the files that depend on shared_ptr are
reaction.h, chemkinformat.cpp, rxnformat.cpp, cmlreactformat.cpp and, in 
the trunk, rsmiformat.cpp and cmlformat.cpp. The last is a bit 
unfortunate and maybe I should add some conditional compiling somehow.

Alternatively: download Boost, http://Boost.org, make sure that the 
Boost include directory is on the include path and compile with 
USE_BOOST defined. That is how it is done in Windows builds.

Chris